Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Y70    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)/t8-/m0/s1
2 InChIKey InChI 1.03 UVSMNLNDYGZFPF-QMMMGPOBSA-N
3 SMILES ACDLabs 12.01 O=C1NC(=O)CCC1N3C(=O)c2cccc(c2C3=O)N
4 SMILES CACTVS 3.385 Nc1cccc2C(=O)N([CH]3CCC(=O)NC3=O)C(=O)c12
5 SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1)N)C(=O)N(C2=O)C3CCC(=O)NC3=O
6 Canonical SMILES CACTVS 3.385 Nc1cccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c12
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1)N)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O